/test_calculations/T250 Mo02O07_0H

Title:	/test_calculations/T250 Mo02O07_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96916
Program:	AMS 2021.101
Author:	Junkers, Laura S.
Formula:	Mo2O7
Calculation type:	Geometry optimization Frequencies (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	523.150000 K
Pressure	98.692327 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

9
/test_calculations/T250 Mo02O07_0H
Mo	-0.313625	5.956759	2.564971
Mo	-0.868314	3.412190	5.053050
O	0.346746	2.182377	4.689327
O	-0.117385	4.745109	1.295735
O	-0.331397	5.114534	4.305920
O	-1.833833	6.816786	2.297164
O	-1.021874	3.582250	6.805068
O	1.027867	7.104577	2.486428
O	-2.416654	2.899979	4.375675

MOLECULAR INFO

Charge:	-2
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.07000	Å
Dielectric Constant (EPSL)	27.43000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000
COSMO surface area:	619.06567192
COSMO surface volume:	1102.96874113

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-46.832283	eV
Kinetic Energy	78.196053	eV
Coulomb (Steric+OrbInt) Energy	-41.745432	eV
XC Energy	-63.215525	eV
Solvation	-7.331159	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-80.928340	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000015771
Orthogonalized Fragments:	0.00006849184413
SCF:	0.00003727562779

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
2.54661077	-17.20386027	-13.80057493	22.055128

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
133.20645635	27.95601881	31.84266036	-106.85332224	-153.45367489	-26.35313412

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.555765	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
523.15	Entropy (cal.mol-1.K-1):	36.734412	33.076031	48.801422	118.611866
	Internal Energy (kcal.mol-1):	1.559412	1.559412	24.367767	27.486590
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	33.829043	39.790384
	G (kJ.mol-1 // kcal.mol-1)				-7948.7 // -1899.8

Timing

Factor
Cpu	927.89793800
System	7.81081200
Elapsed	947.85211515

Input file

Report data

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